arXiv subjects

C. L. Henley

Publications and source records attributed to C. L. Henley.

At least 19 recordsLinked to original sources

arXiv2014

Boson features in STM spectra of cuprate superconductors: Weak-coupling phenomenology

We derive the shape of the high-energy features due to a weakly coupled boson in cuprate superconductors, as seen experimentally in Bi_2 Sr_2 Ca_1 Cu_2 O_8+x (BSCCO) by Lee et al. [Nature (London) 442, 546 (2006)]. A simplified model is used of d-wave Bogoliubov quasiparticles coupled to Einstein oscillators with a momentum-independent electron-boson coupling and an analytic fitting form is derived, which allows us (a) to extract the boson mode's frequency and (b) to estimate the electron-boson coupling strength. We further calculate the maximum possible superconducting gap due to an Einstein oscillator with the extracted electron-boson coupling strength, which is found to be less than 0.2 times of the observed gap indicating at the observed boson's non-dominant role in the superconductivity's mechanism. The extracted momentum-independent electron-boson coupling parameter (that we show a posteriori to indeed be in the weak-coupling regime) is then to be interpreted as an (band-structure detail dependent weighted) average over the Brillouin zone of the actual momentum-dependent electron-boson coupling in BSCCO.

cond-mat.supr-con↗

arXiv2012

Order and supersymmetry at high filling zero energy states on the triangular lattice

We perform exact diagonalization studies in d=2 dimensions for the Fendley and Schoutens model of hard-core and nearest-neighbor excluding fermions that displays an exact non-relativistic supersymmetry. Using clusters of all possible shapes up to 46 sites, we systematically study the behavior of the ground state phase diagram as a function of filling. We focus on the highly degenerate zero-energy states found at fillings between 1/7 and ~1/5. At the lower end of that interval, at filling 1/7, we explicitly show that the ground states are gapped crystals. Consistent with previous suggestions, we find that the extensive entropy of zero states peaks at a filling of ~0.178. At the higher end of the interval, we find zero energy ground states at fillings above 1/5, in contradiction to previous numerical studies and analytical suggestions; these display non-trivial amplitude degeneracies.

cond-mat.str-el↗

arXiv2012

Caged clusters in Al$_{11}$Ir$_4$: structural transition and insulating phase

Using pair potentials fitted to an ab--initio database, combined with replica--exchange simulated annealing, we show the complex, quasicrystal-related Al$_{11}$Ir$_4$ compound contains a new version of the "pseudo-Mackay" icosahedral cluster, with non-icosahedral inner Al$_{10}$Ir and/or Al$_9$Ir clusters that exist in various orientations and account for partial occupancies in the reported structure. Two different compositions show first-order transitions to orientationally ordered phases doubling the (cubic) unit cell, which are respectively metallic and insulating.

cond-mat.mtrl-sci↗

arXiv2011

Ab-initio tiling and atomic structure for decagonal ZnMgDy quasicrystal

We discover the detailed atomic structure of $d$-MgZnY, a stable decagonal quasicrystal alloy of the layered Frank-Kasper type, and related phases, using the "tiling and decoration" approach. The atoms have invariable sites in the rectangle and triangle tiles of a 10-fold-symmetric planar tiling. To discover the lowest-energy structures, we combine the methods of density functional theory (DFT) total energy calculations, empirical oscillating pair potentials (fitted to DFT), fitting effective Hamiltonians for tilings, and discovering optimum tiling structures using a nonlocal tile-reshuffling algorithm. We find a family of practically stable compounds with varying composition, including the decagonal quasicrystal and the known Mg$_4$Zn$_7$ phase these are more stable than competing icosahedral structures by a small margi

cond-mat.mtrl-sci↗

arXiv2011

Propagating left/right asymmetry in the zebrafish embryo: one-dimensional model

During embryonic development in vertebrates, left-right (L/R) asymmetry is reliably generated by a conserved mechanism: a L/R asymmetric signal is transmitted from the embryonic node to other parts of the embryo by the L/R asymmetric expression and diffusion of the TGF-$β$ related proteins Nodal and Lefty via propagating gene expression fronts in the lateral plate mesoderm (LPM) and midline. In zebrafish embryos, Nodal and Lefty expression can only occur along 3 narrow stripes that express the co-receptor \emph{one-eyed pinhead} (oep): Nodal along stripes in the left and right LPM, and Lefty along the midline. In wild-type embryos, Nodal is only expressed in the left LPM but not the right, because of inhibition by Lefty from the midline; however, bilateral Nodal expression occurs in loss-of-handedness mutants. A two-dimensional model of the zebrafish embryo predicts this loss of L/R asymmetry in oep mutants \cite{henley-xu-burdine}. In this paper, we simplify this two-dimensional picture to a one-dimensional model of Nodal and Lefty front propagation along the oep-expressing stripes. We represent Nodal and Lefty production by step functions that turn on when a linear function of Nodal and Lefty densities crosses a threshold. We do a parameter exploration of front propagation behavior, and find the existence of \emph{pinned} intervals, along which the linear function underlying production is pinned to the threshold. Finally, we find parameter regimes for which spatially uniform oscillating solutions are possible.

q-bio.TO↗

arXiv2009

Echolocation by Quasiparticles

It is shown that the local density of states (LDOS), measured in an Scanning Tunneling Microscopy (STM) experiment, at a single tip position contains oscillations as a function of Energy, due to quasiparticle interference, which is related to the positions of nearby scatterers. We propose a method of STM data analysis based on this idea, which can be used to locate the scatterers. In the case of a superconductor, the method can potentially distinguish the nature of the scattering by a particular impurity.

cond-mat.supr-con↗

arXiv2009

Correlation density matrices for 1- dimensional quantum chains based on the density matrix renormalization group

A useful concept for finding numerically the dominant correlations of a given ground state in an interacting quantum lattice system in an unbiased way is the correlation density matrix. For two disjoint, separated clusters, it is defined to be the density matrix of their union minus the direct product of their individual density matrices and contains all correlations between the two clusters. We show how to extract from the correlation density matrix a general overview of the correlations as well as detailed information on the operators carrying long-range correlations and the spatial dependence of their correlation functions. To determine the correlation density matrix, we calculate the ground state for a class of spinless extended Hubbard models using the density matrix renormalization group. This numerical method is based on matrix product states for which the correlation density matrix can be obtained straightforwardly. In an appendix, we give a detailed tutorial introduction to our variational matrix product state approach for ground state calculations for 1- dimensional quantum chain models. We show in detail how matrix product states overcome the problem of large Hilbert space dimensions in these models and describe all techniques which are needed for handling them in practice.

cond-mat.str-el↗

arXiv2009

Coarse-grained protein-protein stiffnesses and dynamics from all-atom simulations

Large protein assemblies, such as virus capsids, may be coarse-grained as a set of rigid domains linked by generalized (rotational and stretching) harmonic springs. We present a method to obtain the elastic parameters and overdamped dynamics for these springs from all-atom molecular dynamics simulations of one pair of domains at a time. The computed relaxation times of this pair give a consistency check for the simulation, and (using a fluctuation-dissipation relationship) we find the corrective force needed to null systematic drifts. As a first application we predict the stiffness of an HIV capsid layer and the relaxation time for its breathing mode.

q-bio.BM↗

arXiv2008

Spontaneous Currents in Spinless Fermion Lattice Models at the Strong-Coupling Limit

What kind of lattice Hamiltonian manifestly has an ordered state with spontaneous orbital currents? We consider interacting spinless fermions on an array of square plaquettes, connected by weak hopping; the array geometry may be a 2 x 2L ladder, a 2 x 2 x 2L "tube", or a 2L x 2L square grid. At half filling, we derive an effective Hamiltonian in terms of pseudospins, of which one component represents orbital currents, and find the conditions sufficient for orbital current long-range order. We consider spinfull variants of the aforesaid spinless models and make contact with other spinfull models in the literature purported to possess spontaneous currents.

cond-mat.str-el↗

arXiv2008

Matching rules from Al-Co potentials in an almost realistic model

We consider a model decagonal quasicrystal of composition Al$_{80.1}$Co$_{19.9}$ -- closely related to actual structures, and using realistic pair potentials -- on a quasilattice of candidate sites. Its ground state, according to simulations, is a Hexagon-Boat-Star tiling satisfying Penrose's matching rules. In this note, we rationalize these results in terms of the potentials; the Al-Co second-neighbor potential well is crucial.

cond-mat.mtrl-sci↗

arXiv2008

Penrose Matching Rules from Realistic Potentials in a Model System

We exhibit a toy model of a binary decagonal Al-Co quasicrystal -- closely related to actual structures -- in which realistic pair potentials yield a ground state which appears to perfectly implement Penrose's matching rules, for Hexagon-Boat-Star (HBS) tiles of edge 2.45 A. The second minimum of the potentials is crucial for this result.

cond-mat.mtrl-sci↗

arXiv2008

Correlation density matrix: an unbiased analysis of exact diagonalizations

Given the ground state wavefunction for an interacting lattice model, we define a "correlation density matrix"(CDM) for two disjoint, separated clusters $A$ and $B$, to be the density matrix of their union, minus the direct product of their respective density matrices. The CDM can be decomposed systematically by a numerical singular value decomposition, to provide a systematic and unbiased way to identify the operator(s) dominating the correlations, even unexpected ones.

cond-mat.str-el↗

arXiv2008

Empirical oscillating potentials for alloys from ab-initio fits

By fitting to a database of ab-initio forces and energies, we can extract pair potentials for alloys, with a simple six-parameter analytic form including Friedel oscillations, which give a remarkably faithful account of many complex intermetallic compounds. As examples we show results for (crystal or quasicrystal) structure prediction and phonon spectrum for three systems: Fe--B, Al--Mg--Zn, and Al--Cu--Fe.

cond-mat.mtrl-sci↗

arXiv2007

Frustrated minority spins in GeNi2O4

Recently, two consecutive phase transitions were observed, upon cooling, in an antiferromagnetic spinel GeNi$_2$O$_4$ at $T_{N1}=12.1$ K and $T_{N2}=11.4$ K, respectively \cite{matsuno, crawford}. Using unpolarized and polarized elastic neutron scattering we show that the two transitions are due to the existence of frustrated minority spins in this compound. Upon cooling, at $T_{N1}$ the spins on the $<111>$ \kagome planes order ferromagnetically in the plane and antiferromagnetically between the planes (phase I), leaving the spins on the $<111>$ triangular planes that separate the \kagome planes frustrated and disordered. At the lower $T_{N2}$, the triangular spins also order in the $<111>$ plane (phase II). We also present a scenario involving exchange interactions that qualitatively explains the origin of the two purely magnetic phase transitions.

cond-mat.str-el↗

arXiv2006

An irreversible growth model for virus capsid assembly

We model the spontaneous assembly of a capsid (a virus's closed outer shell) from many copies of identical units, using entirely irreversible steps and only information local to the growing edge. Our model is formulated in terms of (i) an elastic Hamiltonian with stretching and bending stiffness and a spontaneous curvature, and (ii) a set of rate constants for addition of new units or bonds. An ensemble of highly irregular capsids is generated, unlike the well-known icosahedrally symmetric viruses, but (we argue) plausible as a way to model the irregular capsids of retroviruses such as HIV. We found that (i) the probability of successful capsid completion decays exponentially with capsid size; (ii) capsid size depends strongly on spontaneous curvature and weakly on the ratio of the bending and stretching elastic stiffnesses of the shell; (iii) the degree of localization of Gaussian curvature (a measure of facetedness) depends heavily on the ratio of elastic stiffnesses.

q-bio.BM↗

arXiv2006

Energy-based Structure Prediction for d(Al70Co20Ni10)

We use energy minimization principles to predict the structure of a decagonal quasicrystal - d(AlCoNi) - in the Cobalt-rich phase. Monte Carlo methods are then used to explore configurations while relaxation and molecular dynamics are used to obtain a more realistic structure once a low energy configuration has been found. We find five-fold symmetric decagons 12.8 A in diameter as the characteristic formation of this composition, along with smaller pseudo-five-fold symmetric clusters filling the spaces between the decagons. We use our method to make comparisons with a recent experimental approximant structure model from Sugiyama et al (2002).

cond-mat.mtrl-sci↗

arXiv2006

Structure prediction for cobalt-rich decagonal AlCoNi from pair potentials

A systematic, decoration-based technique to discover the atomic structure of a decagonal quasicrystal, given pair potentials and experimentally measured lattice constants, is applied to the ``basic'' cobalt-rich decagonal Al-Co-Ni quasicrystal. First lattice-gas Monte Carlo simulations are performed, assuming the atomic sites are vertices of a rhombus tiling with edge 2.45 A. This phase is found to be dominated by 13 A diameter decagon-shaped clusters, each with a pentagon of Co atoms at the center. These, and another smaller cluster, decorate vertices of a ``binary tiling'' with rhombus edge 10.4 A. Further simulations with a restricted site list show that Al arrangements on the borders of the 13 A decagon cluster form Hexagon, Boat, and Star tiles with edge 2.45 A; they indicate specific sites for Co versus Ni atoms, and how the structure adapts to small composition changes. In the second half of the paper, relaxation (augmented by molecular dynamics annealing) is used to obtain realistic structures. The dominant new feature is a set of linear ``channels'' attractive to Al atoms and running transverse to the layers. Each is typically occupied by three atoms in four layers, implying puckering and a spontaneous period doubling to c $\approx$ 8 A. Puckering favors pentagonal long range order of the cluster orientations. Our simulation captures most features of the related $W$-AlCoNi crystal, except for its pentagonal bipyramid motif.

cond-mat.mtrl-sci↗

arXiv2005

Effective Hamiltonian for the Pyrochlore antiferromagnet: semiclassical derivation and degeneracy

In the classical pyrochlore lattice Heisenberg antiferromagnet, there is a macroscopic continuous ground state degeneracy. We study semiclassical limit of large spin length $S$, keeping only the lowest order (in 1/S) correction to the classical Hamiltonian. We perform a detailed analysis of the spin-wave modes, and using a real-space loop expansion, we produce an effective Hamiltonian, in which the degrees of freedom are Ising variables representing fluxes through loops in the lattice. We find a family of degenerate collinear ground states, related by gauge-like $Z_2$ transformations and provide bounds for the order of the degeneracy. We further show that the theory can readily be applied to determine the ground states of the Heisenberg Hamiltonian on related lattices, and to field-induced collinear magnetization plateau states.

cond-mat.str-el↗